2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 791144
• 分子式: C34H31N3O4
• 平均质量: 545.62764
• 单一同位素质量: 545.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)c2ccccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H31N3O4/c38-33-27-12-7-13-29(32(27)34(39)37(33)21-24-14-15-30-31(20-24)41-23-40-30)36-18-16-35(17-19-36)22-28(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-15,20,28H,16-19,21-23H2
• InChIKey: ABLQPUZAIUBCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(2,2-diphenylethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2,2-diphenylethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7083204
• LogD (pH = 7.4): 4.4144206
• Log P: 5.73188
• 摩尔折射率: 159.0039 cm^3
• 极化性: 60.119385 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.96
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7